GENERAL INFO

Title: 000157273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -830.900841721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6212 2.7746 1.8637 3.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5997 -119.3641 -124.9432 -13.7326 -10.0569 -1.0037

JOB |

Energies

Energy Value Units
SCF Done: -830.900825863 Eh
Zero-point correction 0.402750 Eh
Thermal correction to Energy 0.427120 Eh
Thermal correction to Enthalpy 0.428064 Eh
Thermal correction to Gibbs Free Energy 0.344376 Eh
Sum of electronic and zero-point Energies -830.498076 Eh
Sum of electronic and thermal Energies -830.473706 Eh
Sum of electronic and thermal Enthalpies -830.472762 Eh
Sum of electronic and thermal Free Energies -830.556450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 2.7269 1.9529 3.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9514 -119.8913 -125.0061 -13.0426 -10.2374 -1.0416

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